5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12FNOS3 — CID 139661625

IUPAC5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FNOS3/c18-13-4-6-14(7-5-13)22-10-12-3-1-2-11(8-12)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)
InChIKeyBYXMTDUKNCOACO-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.61
Rot. Bonds4

About 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139661625) has the molecular formula C17H12FNOS3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139661625
Molecular FormulaC17H12FNOS3
Molecular Weight361.49 g/mol
Exact Mass361.01
IUPAC Name5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H12FNOS3/c18-13-4-6-14(7-5-13)22-10-12-3-1-2-11(8-12)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21)
InChIKeyBYXMTDUKNCOACO-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661620
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614900
5-[(2,5-difluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75267623
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634060
(5Z)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139661625) is 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cccc(CSc2ccc(F)cc2)c1.
What is the InChIKey of 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BYXMTDUKNCOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNOS3/c18-13-4-6-14(7-5-13)22-10-12-3-1-2-11(8-12)9-15-16(20)19-17(21)23-15/h1-9H,10H2,(H,19,20,21).
What are the key properties of 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139661625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).